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ENAMINE-ZINC02636731

 MMsINC code: MMs01266139
Type: Ionized
Formula: C17H22ClN6OS2+
SMILES:   Clc1nc(sc1\C=N/NC(=S)NCC[NH+]1CCOCC1)Nc1ccccc1
InChI:   InChI=1/C17H21ClN6OS2/c18-15-14(27-17(22-15)21-13-4-2-1-3-5-13)12-20-23-16(26)19-6-7-24-8-10-25-11-9-24/h1-5,12H,6-11H2,(H,21,22)(H2,19,23,26)/p+1/b20-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.989 g/mol  logS: -5.10168  SlogP: 1.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142535  Sterimol/B1: 3.16759  Sterimol/B2: 3.31945  Sterimol/B3: 4.44391
  Sterimol/B4: 6.32651  Sterimol/L: 23.0931 
 
 Surface and Volume Properties
  Accessible surface: 719.485  Positive charged surface: 427.448  Negative charged surface: 292.037  Volume: 381.75
  Hydrophobic surface: 520.81  Hydrophilic surface: 198.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01266138
ENAMINE-ZINC02636731